DL-α-Methoxyphenylacetic Acid - ≥99% , CAS No.7021-09-2

CAS: 7021-09-2 Cat. No.: D119908 Molecular Weight: 166.17 Beilstein Registry Number: 2209197 EC Number: 230-300-9

GRADE & PURITY ≥99%

Synonyms

MOPA | Benzeneacetic acid, .alpha.-methoxy-, (R)- | DL-alpha-METHOXYPHENYLACETIC ACID | SB10521 | (1)-(Methoxy)phenylacetic acid | CHEBI:167718 | alpha-Methoxyphenylacetic acid | Tox21_301985 | 2-methoxy-2-phenylacetic acid | Methoxyphenylacetic acid, (+)

Storage

Room temperature

Shipped In

Normal

Overview

Enantiomers of α-methoxyphenylacetic acid has been resolved as amide derivatives on chiral statinary phases by HPLC. α-Methoxyphenylacetic acid is also known as Trost′s chiral acid.

Specifications

Synonyms

MOPA | Benzeneacetic acid, .alpha.-methoxy-, (R)- | DL-alpha-METHOXYPHENYLACETIC ACID | SB10521 | (1)-(Methoxy)phenylacetic acid | CHEBI:167718 | alpha-Methoxyphenylacetic acid | Tox21_301985 | 2-methoxy-2-phenylacetic acid | Methoxyphenylacetic acid, (+)

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488187397
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187397
• Canonical Smiles: COC(C1=CC=CC=C1)C(=O)O
• IUPAC Name: 2-methoxy-2-phenylacetic acid
• InChIKey: DIWVBIXQCNRCFE-UHFFFAOYSA-N
• INCHI: 1S/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11)
• Isomeric SMILES: COC(C1=CC=CC=C1)C(=O)O
• WGK Germany: 3
• Molecular Weight: 166.17
• Beilstein: 2209197
• Reaxy-Rn: 2209197
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2209197&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylether - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in Chloroform,Methanol,Ethanol,Ether,Acetone
• Boil Point(°C): 137°C
• Melt Point(°C): 69.0-72.0°C
• Molecular Weight: 166.170 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 150.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1